5-bromo-2-isocyano-1H-indole

C9H5BrN2 — CID 170538116

IUPAC5-bromo-2-isocyano-1H-indole
SMILES[C-]#[N+]c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C9H5BrN2/c1-11-9-5-6-4-7(10)2-3-8(6)12-9/h2-5,12H
InChIKeyRPQMEMYUUGLHQZ-UHFFFAOYSA-N
MW221.06 g/mol
LogP3.48
Rot. Bonds

About 5-bromo-2-isocyano-1H-indole

5-bromo-2-isocyano-1H-indole (PubChem CID 170538116) has the molecular formula C9H5BrN2 and a molecular weight of 221.06 g/mol. Its IUPAC name is 5-bromo-2-isocyano-1H-indole.

Molecular Properties

Compound Name5-bromo-2-isocyano-1H-indole
PubChem CID170538116
Molecular FormulaC9H5BrN2
Molecular Weight221.06 g/mol
Exact Mass219.96
IUPAC Name5-bromo-2-isocyano-1H-indole
SMILES[C-]#[N+]c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C9H5BrN2/c1-11-9-5-6-4-7(10)2-3-8(6)12-9/h2-5,12H
InChIKeyRPQMEMYUUGLHQZ-UHFFFAOYSA-N
XLogP3.48
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-isocyano-1H-indole?
The IUPAC name of 5-bromo-2-isocyano-1H-indole (CID 170538116) is 5-bromo-2-isocyano-1H-indole.
What is the SMILES notation for 5-bromo-2-isocyano-1H-indole?
The canonical SMILES for 5-bromo-2-isocyano-1H-indole is [C-]#[N+]c1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of 5-bromo-2-isocyano-1H-indole?
The InChIKey is RPQMEMYUUGLHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2/c1-11-9-5-6-4-7(10)2-3-8(6)12-9/h2-5,12H.
What are the key properties of 5-bromo-2-isocyano-1H-indole?
5-bromo-2-isocyano-1H-indole has a molecular weight of 221.06 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isocyano-1H-indole is sourced from PubChem (CID 170538116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).